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Silicon in PDB 6b30: Structure of Rorgt in Complex with A Novel Inverse Agonist 1

Protein crystallography data

The structure of Structure of Rorgt in Complex with A Novel Inverse Agonist 1, PDB code: 6b30 was solved by R.J.Skene, I.Hoffman, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 50.00 / 2.69
Space group P 61
Cell size a, b, c (Å), α, β, γ (°) 97.217, 97.217, 131.561, 90.00, 90.00, 120.00
R / Rfree (%) 18.9 / 23.4

Silicon Binding Sites:

The binding sites of Silicon atom in the Structure of Rorgt in Complex with A Novel Inverse Agonist 1 (pdb code 6b30). This binding sites where shown within 5.0 Angstroms radius around Silicon atom.
In total 2 binding sites of Silicon where determined in the Structure of Rorgt in Complex with A Novel Inverse Agonist 1, PDB code: 6b30:
Jump to Silicon binding site number: 1; 2;

Silicon binding site 1 out of 2 in 6b30

Go back to Silicon Binding Sites List in 6b30
Silicon binding site 1 out of 2 in the Structure of Rorgt in Complex with A Novel Inverse Agonist 1


Mono view


Stereo pair view

A full contact list of Silicon with other atoms in the Si binding site number 1 of Structure of Rorgt in Complex with A Novel Inverse Agonist 1 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Si600

b:55.1
occ:1.00
SI A:CFG600 0.0 55.1 1.0
C31 A:CFG600 1.9 50.2 1.0
C26 A:CFG600 1.9 53.5 1.0
C30 A:CFG600 1.9 51.9 1.0
C32 A:CFG600 1.9 47.9 1.0
C25 A:CFG600 2.8 54.4 1.0
C27 A:CFG600 2.8 52.3 1.0
C24 A:CFG600 4.1 55.0 1.0
C28 A:CFG600 4.1 52.0 1.0
CE2 A:PHE388 4.2 54.8 1.0
CZ A:PHE388 4.3 58.0 1.0
C23 A:CFG600 4.6 53.7 1.0
CD2 A:PHE388 4.7 53.9 1.0
CE1 A:PHE388 4.9 55.2 1.0

Silicon binding site 2 out of 2 in 6b30

Go back to Silicon Binding Sites List in 6b30
Silicon binding site 2 out of 2 in the Structure of Rorgt in Complex with A Novel Inverse Agonist 1


Mono view


Stereo pair view

A full contact list of Silicon with other atoms in the Si binding site number 2 of Structure of Rorgt in Complex with A Novel Inverse Agonist 1 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Si600

b:58.1
occ:1.00
SI B:CFG600 0.0 58.1 1.0
C30 B:CFG600 1.9 57.0 1.0
C31 B:CFG600 1.9 52.7 1.0
C26 B:CFG600 1.9 56.4 1.0
C32 B:CFG600 1.9 54.3 1.0
C27 B:CFG600 2.8 51.9 1.0
C25 B:CFG600 2.8 55.8 1.0
C28 B:CFG600 4.1 53.0 1.0
C24 B:CFG600 4.1 55.6 1.0
CE2 B:PHE388 4.4 57.4 1.0
CZ B:PHE388 4.4 56.8 1.0
CD1 B:ILE397 4.6 66.6 1.0
C23 B:CFG600 4.6 55.3 1.0
CD2 B:PHE388 4.8 53.3 1.0
CE1 B:PHE388 4.9 56.3 1.0

Reference:

J.Shirai, Y.Tomata, M.Kono, A.Ochida, Y.Fukase, A.Sato, S.Masada, T.Kawamoto, K.Yonemori, R.Koyama, H.Nakagawa, M.Nakayama, K.Uga, A.Shibata, K.Koga, T.Okui, M.Shirasaki, R.Skene, B.Sang, I.Hoffman, W.Lane, Y.Fujitani, M.Yamasaki, S.Yamamoto. Discovery of Orally Efficacious Ror Gamma T Inverse Agonists, Part 1: Identification of Novel Phenylglycinamides As Lead Scaffolds. Bioorg. Med. Chem. V. 26 483 2018.
ISSN: ESSN 1464-3391
PubMed: 29262987
DOI: 10.1016/J.BMC.2017.12.006
Page generated: Wed Dec 16 02:09:33 2020

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